1,3-dimethyl-7-[(2R)-2-oxidanyl-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(2R)-2-oxidanyl-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propyl]purine-2,6-dione Openeye Name: 7-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[(2R)-2-hydroxy-3-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]propyl]-1,3-dimethyl-xanthine Formula: C18H25N8O3+ MolecularWeight: 401.4429

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(C[NH+]3CCN(CC3)C4=NC=CC=N4)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[C@H](C[NH+]3CCN(CC3)C4=NC=CC=N4)O

InChI

InChI=1S/C18H24N8O3/c1-22-15-14(16(28)23(2)18(22)29)26(12-21-15)11-13(27)10-24-6-8-25(9-7-24)17-19-4-3-5-20-17/h3-5,12-13,27H,6-11H2,1-2H3/p+1/t13-/m0/s1